Crystallography Open Database

Information card for entry 4022067

4022066 << 4022067 >> 4022068

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Coordinates	4022067.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(9-BBN)25
Formula	C46 H68 B2 N4 O3 Si
Calculated formula	C46 H68 B2 N4 O3 Si
Title of publication	Masked Imidazolyl-Dipyrromethanes in the Synthesis of Imidazole-Substituted Porphyrins
Authors of publication	Jayeeta Bhaumik; Zhen Yao; K. Eszter Borbas; Masahiko Taniguchi; Jonathan S. Lindsey
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	8807 - 8817
a	11.175 ± 0.0009 Å
b	13.0823 ± 0.001 Å
c	16.1471 ± 0.0012 Å
α	78.82 ± 0.003°
β	71.278 ± 0.003°
γ	85.826 ± 0.003°
Cell volume	2193.1 ± 0.3 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.102
Residual factor for significantly intense reflections	0.082
Weighted residual factors for all reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	2.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192276 (current)	2017-02-19	cif/4/ (antanas@echidna.ibt.lt) Changing the _atom_site_occupancy data item value from '.' to '1' for all fully occupied atom sites in entries 4020333, 4022067, 4024209, 4024679, 4024681, 4024682, 4025244, 4100722, 4101910, 4303140, 4303141, 4303739, 4305417, 4305418, 4308230, 4308235, 4312548, 4313400, 4313401, 4313402, 4317545, 4317905, 4319035, 4319139, 4319140, 4319141, 4319142, 4321031, 4321032, 4321034, 4321035, 4321036, 4321037, 4321038, 4321902, 4322606, 4322699, 4324063, 4324064, 4324065.	4022067.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4022067.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	4022067.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4022067.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4022067.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4022067.cif
858	2009-11-18	cod/cif/ Changing all _chemical_formula_sum values, were necessary, to conform IUCr recommended syntax and sorting order. After this operation, it will be easier to search for structures using the _chemical_formula_sum values. Only those files and thos lines that really needed to be changed were changed; otehrwise the CIFs were not reformatted. The procedure was as follows: first, all files were passed through a 'cif_filter --parse-formula-sum' command, and the lines containing _cif_formula_sum matching tags were extracted. The extracted tags were "spliced" into the CIF files using the ./bin/{un,}grepciftag commands and awk to filter out old tags and add new tags in their place; the replacement was only done if the new tags contained "_cod_" tags ('grep -q _cod_ tmp-$$'), indicating that cif_filter has altered the formula, or the original file did not contain the _chemical_formula_sum tag ('! grep -q _chemical_formula_sum X'), indicating that cif_filter has guessed the chemical_formula_sum from the file (which should not have happened, actually). If the file was different, disregarding spaces, from the original one ('if ! diff -wb X tmp2-$$'), the original was replaced by the new file, to be committed to the repository. The full command for this step was: ( \ set -x; \ find ? -name \.cif \ \| xargs -n1 -iX \ sh -c 'cif_filter --parse-formula-sum X \ \| ./bin/grepciftag _chemical_formula_sum > tmp-$$; \ if grep -q _cod_ tmp-$$ \|\| ! grep -q _chemical_formula_sum X; \ then \ awk "/^#/,/_chemical_formula_sum/{print} /_chemical_formula_sum/{exit}" X \ \| ./bin/ungrepciftag _chemical_formula_sum > tmp2-$$; \ cat tmp-$$ >> tmp2-$$; \ awk "/_chemical_formula_sum/,/\$eof/" X \ \| ./bin/ungrepciftag _chemical_formula_sum >> tmp2-$$; \ if ! diff -wb X tmp2-$$; \ then \ mv -fv tmp2-$$ X; \ fi; \ fi; \ rm -f tmp-$$ tmp2-$$' \ ) >& sort-chemical-formulae-2009.11.16.log Next, the files were searched that differ from their originals only by the order of CIF tags: svn st \ \| awk '/^M/{print $NF}' \ \| sort \| xargs -n1 -iX \ bash -c 'if diff -q <(svn cat X\|sort) <(sort X) >& /dev/null; \ then echo X; \ fi' \ >& only-reordered.lst These files, after manual inspection ('cat only-reordered.lst \| xargs svn diff \| less'), were reverted to the originals: cat only-reordered.lst \| xargs svn revert Finally, a syntax check was performed using 'vcif': svn st \| awk '/^M/{print $NF}' \ \| sort \| xargs -n1 -iX \ sh -c 'echo -n X"\r"; vcif -l 2048 X \|\| { echo == X == ; echo X >&2; }' \ 2> vcif-check-2009.11.18.err A check on the whole COD archive showed the same files as recorded in vcif-check-2009.11.18.err: find ? -name \.cif \ \| sort \ \| xargs -n1 -iX \ sh -c 'echo -n X"\r"; \ vcif -l 2048 X \|\| { echo == X == ; echo X >&2; }' \ 2> vcif-all-check-`-date`.err diff vcif-check-2009.11.18.err vcif-all-check-2009.11.18.err Since no differences were detected in between vcif-check-2009.11.18.err and vcif-all-check-2009.11.18.err, the latter was deleted and is not committed. The check reveled two broken files, 2/2000267.cif and 2/2001000.cif; these were corrected manually. Afther this, one more 'vcif' check showed no syntax errors, and the changes are committed into the COD repository. 19798 files have modifications in this commit, according to svn st \| grep '^M' \| wc -l	4022067.cif
111	2008-02-10	Adding processed CIF files with datat from the J-Org-Chem-2006/.	4022067.cif